3-bromoimidazo[1,2-a]pyridine-6-carboxylic acid

• ChemBase ID: 42492
• Molecular Formular: C8H5BrN2O2
• Molecular Mass: 241.0415
• Monoisotopic Mass: 239.95343941
• SMILES: n12cc(ccc1ncc2Br)C(=O)O
• Canonical SMILES: OC(=O)c1cn2c(Br)cnc2cc1
• InChI: InChI=1S/C8H5BrN2O2/c9-6-3-10-7-2-1-5(8(12)13)4-11(6)7/h1-4H,(H,12,13)
• InChIKey: VLYJTINXFYEGOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromoimidazo[1,2-a]pyridine-6-carboxylic acid
• IUPAC Traditional name: 3-bromoimidazo[1,2-a]pyridine-6-carboxylic acid
• Synonyms: 3-Bromoimidazo[1,2-a]pyridine-6-carboxylic acid; 3-Bromoimidazo[1,2-a]pyridine-6-carboxylic acid hydrate

Database IDs

• CAS Number: 886362-00-1
• MDL Number: MFCD22989347; MFCD07021511
• PubChem SID: 162047255
• PubChem CID: 16413647

CALCULATED PROPERTIES

• Acid pKa: 3.4580555
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.78652954
• LogD (pH = 7.4): -2.305463
• Log P: -0.22141503
• Molar Refractivity: 50.5974 cm^3
• Polarizability: 18.687243 Å^3
• Polar Surface Area: 54.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 297-299°C; 305 - 308 °C; 305-308°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: >95%; 95%